Vibrational Frequencies calculated at MP2=FULL/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
695 |
663 |
11.75 |
12.20 |
0.22 |
0.36 |
| 2 |
A1 |
265 |
253 |
11.41 |
2.19 |
0.75 |
0.85 |
| 3 |
B2 |
695 |
664 |
29.40 |
8.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 827.5 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 790.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.